Computational Approaches in Supramolecular Chemistry [E-Book] / edited by Georges Wipff.
Wipff, Georges, (editor)
Dordrecht : Springer, 1994
XV, 531 p. online resource.
englisch
9789401110587
10.1007/978-94-011-1058-7
NATO ASI Series, Series C: Mathematical and Physical Sciences ; 426
Full Text
Table of Contents:
  • 1 Water structure from computational chemistry
  • 2 Ionic hydrogen bond assemblies in clusters: resources and opportunities for modeling
  • 3 Non-covalent interactions in organic crystals, and the calibration of empirical force fields
  • 4 Hydrogen-bond descriptors for solute molecules
  • 5 Molecular recognition of dinucleotides and amino acids by artificial receptors containing a bicyclic guanidinium subunit
  • 6 Intra- and intermolecular hydrogen bonding control of supramolecular structure
  • 7 New supramolecular architecture based on hydrogen bonding.
  • 8 Studies toward computer liquid phase simulations of the solvent-dependency of apolar association strength: conformational analysis of a cyclophane-pyrene complex by pseudo Monte Carlo and Molecular Dynamics methods
  • 9 Rational approaches towards protease inhibition: predicting the binding of thrombin inhibitors
  • 10 Receptor-ligand interactions in pharmacology and drug design
  • 11 Modeling interactions with benzene: aryl-aryl, cation-?, and chaotrope-?
  • 12 The nature of molecular recognition: examples from host/guest chemistry
  • 13 Computational aspects in supramolecular chemistry: chiral discrimination in chromatography
  • 14 Determination of conformationally dependent point charges for potential of mean force simulations
  • 15 Structural and dynamic features of molecular clips derived from diphenylglycoluril
  • 16 Solvation and complexation: from cation complexation to excited-state stabilisation
  • 17 Metallocycles and -clefts
  • 18 Experimental approaches to interaction energies and structures in supramolecular complexes
  • 19 Complexation of ions and neutral molecules by functionalized calixarenes
  • 20 Experimental and computational studies of cation-? interactions in natural and synthetic receptors. Benzene as a pseudoanion
  • 21 Architecture of new concave host molecules
  • 22 MD Simulations on synthetic ionophores and their cation complexes: Comparison of aqueous/non-aqueous solvents
  • 23 The role of energy calculations in the design, synthesis and study of biologically active Iron(III carriers
  • 24 A simple approach to modelling supramolecular complexes and mechanically-interlocked molecules
  • 25 Molecular motions in catenands and catenates studied by 13C NMR relaxation times
  • 26 Simulation of self-assembled monolayers: Microscopic structure of amino alkylthiols
  • 27 Langmuir films of amphiphilic alcohols and surfaces of polar crystals as templates for ice nucleation
  • 28 Molecular dynamics study of a sequence specific protein-DNA interaction
  • 29 Molecular dynamics simulation of a DNA binding protein free and in complex with DNA
  • 30 Supramolecular interactions and atomic dynamics in proteins and peptide crystals. Jumps, lattice waves, and liquide-like diffusion
  • 31 Molecular recognition: an example from ligand binding to proteins
  • 32 HIV-1 proteinase inhibitor binding. The effect of active site conformational restraints on calculated free energies of ligand binding
  • 33 Free energy and binding selectivity
  • 34 Structure and dynamics of the sidechains of the gramicidin channel in a DMPC bilayer.